N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide

C53H60FN7O4S — CID 171506684

IUPACN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide
SMILESCCn1c2ccc(CNCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C53H60FN7O4S/c1-5-60-46-15-9-39(29-43(46)42-14-12-40(32-48(42)60)50-28-35(2)34-66-50)33-55-19-7-6-8-52(62)56-20-25-64-49-17-10-38(30-44(49)54)11-18-51-57-45-31-41(53-36(3)58-65-37(53)4)13-16-47(45)61(51)22-21-59-23-26-63-27-24-59/h9-10,12-17,28-32,34,55H,5-8,11,18-27,33H2,1-4H3,(H,56,62)
InChIKeyYYAUCPFUOCWNSP-UHFFFAOYSA-N
MW910.17 g/mol
LogP10.18
Rot. Bonds20

About N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide

N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide (PubChem CID 171506684) has the molecular formula C53H60FN7O4S and a molecular weight of 910.17 g/mol. Its IUPAC name is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide.

Molecular Properties

Compound NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide
PubChem CID171506684
Molecular FormulaC53H60FN7O4S
Molecular Weight910.17 g/mol
Exact Mass909.44
IUPAC NameN-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide
SMILESCCn1c2ccc(CNCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C53H60FN7O4S/c1-5-60-46-15-9-39(29-43(46)42-14-12-40(32-48(42)60)50-28-35(2)34-66-50)33-55-19-7-6-8-52(62)56-20-25-64-49-17-10-38(30-44(49)54)11-18-51-57-45-31-41(53-36(3)58-65-37(53)4)13-16-47(45)61(51)22-21-59-23-26-63-27-24-59/h9-10,12-17,28-32,34,55H,5-8,11,18-27,33H2,1-4H3,(H,56,62)
InChIKeyYYAUCPFUOCWNSP-UHFFFAOYSA-N
XLogP10.18
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.17
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide?
The IUPAC name of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide (CID 171506684) is N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide.
What is the SMILES notation for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide?
The canonical SMILES for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide is CCn1c2ccc(CNCCCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide?
The InChIKey is YYAUCPFUOCWNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60FN7O4S/c1-5-60-46-15-9-39(29-43(46)42-14-12-40(32-48(42)60)50-28-35(2)34-66-50)33-55-19-7-6-8-52(62)56-20-25-64-49-17-10-38(30-44(49)54)11-18-51-57-45-31-41(53-36(3)58-65-37(53)4)13-16-47(45)61(51)22-21-59-23-26-63-27-24-59/h9-10,12-17,28-32,34,55H,5-8,11,18-27,33H2,1-4H3,(H,56,62).
What are the key properties of N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide?
N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide has a molecular weight of 910.17 g/mol, XLogP of 10.18, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]-2-fluorophenoxy]ethyl]-5-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]pentanamide is sourced from PubChem (CID 171506684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).